BBP-21964 Yellow

Cc1cc(Nc2cnc(C3CCN(c4ncc(F)c(N(C)C)c4F)CC3)c(C)c2)n[nH]1
0.530
Platform Score
2D Structure
BBP-21964
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-7.0
Vina (kcal/mol)
#2078
Docking Rank
1
Hinge Binder
73
TPSA
428
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2078 of 1,249
Consensus Score0.2015
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight427.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.29
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.633
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.96 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(CC4CCCC4)CC3)CC2)CC1
Source Versionsv17
Best Source Score0.7359
Best Source Rank#256
Hinge Binder Aminopyrazole DAD
InChIKeyAODRTRTVNMQIDO-UHFFFAOYSA-N
Filter PassYes